5-(oxolan-2-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 660618
• 分子式: C17H16N4O2S2
• 平均质量: 372.46454
• 单一同位素质量: 372.07146777
• SMILES: c1(nc(cs1)CNC(=O)c1sc(cc1)C1OCCC1)c1nccnc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H16N4O2S2/c22-16(15-4-3-14(25-15)13-2-1-7-23-13)20-8-11-10-24-17(21-11)12-9-18-5-6-19-12/h3-6,9-10,13H,1-2,7-8H2,(H,20,22)
• InChIKey: QUXCBMQIPGTWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}thiophene-2-carboxamide
• 别名: N-{[2-(2-pyrazinyl)-1,3-thiazol-4-yl]methyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.662817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8742371
• LogD (pH = 7.4): 1.8742375
• Log P: 1.8742378
• 摩尔折射率: 105.2 cm^3
• 极化性: 36.932594 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.71
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5